(2S)-2-[[(3R)-3-[3-(3-ethyl-1-methylazepan-3-yl)phenoxy]carbonyloxybutanoyl]amino]-3-methylbutanoic acid

C25H38N2O6 — CID 59571337

IUPAC(2S)-2-[[(3R)-3-[3-(3-ethyl-1-methylazepan-3-yl)phenoxy]carbonyloxybutanoyl]amino]-3-methylbutanoic acid
SMILESCCC1(c2cccc(OC(=O)O[C@H](C)CC(=O)N[C@H](C(=O)O)C(C)C)c2)CCCCN(C)C1
InChIInChI=1S/C25H38N2O6/c1-6-25(12-7-8-13-27(5)16-25)19-10-9-11-20(15-19)33-24(31)32-18(4)14-21(28)26-22(17(2)3)23(29)30/h9-11,15,17-18,22H,6-8,12-14,16H2,1-5H3,(H,26,28)(H,29,30)/t18-,22+,25?/m1/s1
InChIKeyOYNLNFITFMYKAD-IIAXJLLOSA-N
MW462.59 g/mol
LogP3.97
Rot. Bonds9

About (2S)-2-[[(3R)-3-[3-(3-ethyl-1-methylazepan-3-yl)phenoxy]carbonyloxybutanoyl]amino]-3-methylbutanoic acid

(2S)-2-[[(3R)-3-[3-(3-ethyl-1-methylazepan-3-yl)phenoxy]carbonyloxybutanoyl]amino]-3-methylbutanoic acid (PubChem CID 59571337) has the molecular formula C25H38N2O6 and a molecular weight of 462.59 g/mol. Its IUPAC name is (2S)-2-[[(3R)-3-[3-(3-ethyl-1-methylazepan-3-yl)phenoxy]carbonyloxybutanoyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(3R)-3-[3-(3-ethyl-1-methylazepan-3-yl)phenoxy]carbonyloxybutanoyl]amino]-3-methylbutanoic acid
PubChem CID59571337
Molecular FormulaC25H38N2O6
Molecular Weight462.59 g/mol
Exact Mass462.27
IUPAC Name(2S)-2-[[(3R)-3-[3-(3-ethyl-1-methylazepan-3-yl)phenoxy]carbonyloxybutanoyl]amino]-3-methylbutanoic acid
SMILESCCC1(c2cccc(OC(=O)O[C@H](C)CC(=O)N[C@H](C(=O)O)C(C)C)c2)CCCCN(C)C1
InChIInChI=1S/C25H38N2O6/c1-6-25(12-7-8-13-27(5)16-25)19-10-9-11-20(15-19)33-24(31)32-18(4)14-21(28)26-22(17(2)3)23(29)30/h9-11,15,17-18,22H,6-8,12-14,16H2,1-5H3,(H,26,28)(H,29,30)/t18-,22+,25?/m1/s1
InChIKeyOYNLNFITFMYKAD-IIAXJLLOSA-N
XLogP3.97
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.59
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Analyze (2S)-2-[[(3R)-3-[3-(3-ethyl-1-methylazepan-3-yl)phenoxy]carbonyloxybutanoyl]amino]-3-methylbutanoic acid with MolForge

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Related Compounds

3-[[(3R)-3-[3-(3-ethyl-1-methylazepan-3-yl)phenoxy]carbonyloxybutanoyl]amino]propanoic acid
CID 89023249
2-[[4-[3-(3-ethyl-1-methylazepan-3-yl)phenoxy]-2-hydroxy-4-oxobutanoyl]amino]-3-methylbutanoic acid
CID 59571306
2-[[(2R)-4-[3-(3-ethyl-1-methylazepan-3-yl)phenoxy]-4-oxo-2-phenylbutanoyl]amino]-3-methylbutanoic acid
CID 89014136
(2S)-2-[[4-[3-(3-ethyl-1-methylazepan-3-yl)phenoxy]carbonylbenzoyl]amino]-3-methylbutanoic acid
CID 59571323
2-[[(Z)-4-[3-(3-ethyl-1-methylazepan-3-yl)phenoxy]-3-methoxy-4-oxobut-2-enoyl]amino]-3-methylbutanoic acid
CID 89014178
(2S)-2-[[(E)-5-[3-(3-ethyl-1-methylazepan-3-yl)phenoxy]-5-oxopent-2-enoyl]amino]-3-methylbutanoic acid
CID 59571459
2-[[5-[3-(3-ethyl-1-methylazepan-3-yl)phenoxy]-3,3-dimethylpentanoyl]amino]-3-methylbutanoic acid
CID 91258928
(2S)-2-[[(Z)-4-[3-(3-ethyl-1-methylazepan-3-yl)phenoxy]-3-methoxy-4-oxobut-2-enoyl]amino]-3-methylbutanoic acid;methane;sulfane
CID 160788410
ethyl 2-[[3-(3-ethyl-1-methylazepan-3-yl)phenoxy]carbonylamino]-3-methylbutanoate
CID 88985899
(2S)-2-[[3-(3-ethyl-1-methyl-7-oxoazepan-3-yl)phenoxy]carbonylamino]-3-methylbutanoic acid
CID 58110417
(2S)-2-aminopropanoic acid;3-(3-ethyl-1-methylazepan-3-yl)phenol
CID 24864009
[3-(1-acetyl-3-ethylazepan-3-yl)phenyl] acetate
CID 154272613

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(3R)-3-[3-(3-ethyl-1-methylazepan-3-yl)phenoxy]carbonyloxybutanoyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[(3R)-3-[3-(3-ethyl-1-methylazepan-3-yl)phenoxy]carbonyloxybutanoyl]amino]-3-methylbutanoic acid (CID 59571337) is (2S)-2-[[(3R)-3-[3-(3-ethyl-1-methylazepan-3-yl)phenoxy]carbonyloxybutanoyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[(3R)-3-[3-(3-ethyl-1-methylazepan-3-yl)phenoxy]carbonyloxybutanoyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[(3R)-3-[3-(3-ethyl-1-methylazepan-3-yl)phenoxy]carbonyloxybutanoyl]amino]-3-methylbutanoic acid is CCC1(c2cccc(OC(=O)O[C@H](C)CC(=O)N[C@H](C(=O)O)C(C)C)c2)CCCCN(C)C1.
What is the InChIKey of (2S)-2-[[(3R)-3-[3-(3-ethyl-1-methylazepan-3-yl)phenoxy]carbonyloxybutanoyl]amino]-3-methylbutanoic acid?
The InChIKey is OYNLNFITFMYKAD-IIAXJLLOSA-N. The full InChI is InChI=1S/C25H38N2O6/c1-6-25(12-7-8-13-27(5)16-25)19-10-9-11-20(15-19)33-24(31)32-18(4)14-21(28)26-22(17(2)3)23(29)30/h9-11,15,17-18,22H,6-8,12-14,16H2,1-5H3,(H,26,28)(H,29,30)/t18-,22+,25?/m1/s1.
What are the key properties of (2S)-2-[[(3R)-3-[3-(3-ethyl-1-methylazepan-3-yl)phenoxy]carbonyloxybutanoyl]amino]-3-methylbutanoic acid?
(2S)-2-[[(3R)-3-[3-(3-ethyl-1-methylazepan-3-yl)phenoxy]carbonyloxybutanoyl]amino]-3-methylbutanoic acid has a molecular weight of 462.59 g/mol, XLogP of 3.97, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(3R)-3-[3-(3-ethyl-1-methylazepan-3-yl)phenoxy]carbonyloxybutanoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 59571337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).